Marvin  04170817022D          

 13 12  0  0  1  0            999 V2000
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  6  0  0  0
  5  2  1  0  0  0  0
  3  5  1  0  0  0  0
  5 10  1  1  0  0  0
  4  6  1  0  0  0  0
  6 11  1  6  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <ID>
CHEBI:16142

> <NAME>
3-dehydro-L-gulonic acid

> <DEFINITION>
A derivative of L-gulonic acid having a keto group at the 3-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11777; CHEBI:19992; CHEBI:1482

> <SYNONYM>
3-dehydro-L-gulonate; 3-Dehydro-L-gulonate

> <IUPAC_NAME>
L-xylo-hex-3-ulosonic acid

> <FORMULA>
C6H10O7

> <MASS>
194.13940

> <MONOISOTOPIC_MASS>
194.04265

> <CHARGE>
0

> <SMILES>
OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(O)=O

> <INCHI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1

> <INCHIKEY>
WTAHRPBPWHCMHW-LWKDLAHASA-N

> <KEGG_COMPOUND_ACCESSION>
C00618

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